Information card for entry 7101444

Structure parameters

• Formula: C88 H82 B2 Mn2 N8 O4
• Calculated formula: C88 H82 B2 Mn2 N8 O4
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C1c2cccc[n]2[Mn]234([N]1(Cc1cccc[n]21)Cc1[n]3cccc1)[O]=C(O[Mn]123([N](Cc5cccc[n]15)(Cc1cccc[n]21)Cc1[n]3cccc1)[O]=C(O4)C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Ni(II)(TPA) as an efficient catalyst for alkane hydroxylation with m-CPBA
• Authors of publication: Shinobu Itoh; Takayuki Nagataki; Yoshimitsu Tachi
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 38
• a: 10.865 ± 0.007 Å
• b: 12.502 ± 0.01 Å
• c: 14.047 ± 0.008 Å
• α: 105.04 ± 0.02°
• β: 95.394 ± 0.02°
• γ: 91.88 ± 0.03°
• Cell volume: 1831 ± 2 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for all reflections included in the refinement: 0.0408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No